1,4-dioxane;1,1,2,7,7,7-hexafluoroheptane-1-sulfonic acid

C11H18F6O5S — CID 157285848

IUPAC1,4-dioxane;1,1,2,7,7,7-hexafluoroheptane-1-sulfonic acid
SMILESC1COCCO1.O=S(=O)(O)C(F)(F)C(F)CCCCC(F)(F)F
InChIInChI=1S/C7H10F6O3S.C4H8O2/c8-5(7(12,13)17(14,15)16)3-1-2-4-6(9,10)11;1-2-6-4-3-5-1/h5H,1-4H2,(H,14,15,16);1-4H2
InChIKeyBAFLFVRTPJWTEF-UHFFFAOYSA-N
MW376.32 g/mol
LogP2.96
Rot. Bonds6

About 1,4-dioxane;1,1,2,7,7,7-hexafluoroheptane-1-sulfonic acid

1,4-dioxane;1,1,2,7,7,7-hexafluoroheptane-1-sulfonic acid (PubChem CID 157285848) has the molecular formula C11H18F6O5S and a molecular weight of 376.32 g/mol. Its IUPAC name is 1,4-dioxane;1,1,2,7,7,7-hexafluoroheptane-1-sulfonic acid.

Molecular Properties

Compound Name1,4-dioxane;1,1,2,7,7,7-hexafluoroheptane-1-sulfonic acid
PubChem CID157285848
Molecular FormulaC11H18F6O5S
Molecular Weight376.32 g/mol
Exact Mass376.08
IUPAC Name1,4-dioxane;1,1,2,7,7,7-hexafluoroheptane-1-sulfonic acid
SMILESC1COCCO1.O=S(=O)(O)C(F)(F)C(F)CCCCC(F)(F)F
InChIInChI=1S/C7H10F6O3S.C4H8O2/c8-5(7(12,13)17(14,15)16)3-1-2-4-6(9,10)11;1-2-6-4-3-5-1/h5H,1-4H2,(H,14,15,16);1-4H2
InChIKeyBAFLFVRTPJWTEF-UHFFFAOYSA-N
XLogP2.96
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxane;1,1,2,7,7,7-hexafluoroheptane-1-sulfonic acid?
The IUPAC name of 1,4-dioxane;1,1,2,7,7,7-hexafluoroheptane-1-sulfonic acid (CID 157285848) is 1,4-dioxane;1,1,2,7,7,7-hexafluoroheptane-1-sulfonic acid.
What is the SMILES notation for 1,4-dioxane;1,1,2,7,7,7-hexafluoroheptane-1-sulfonic acid?
The canonical SMILES for 1,4-dioxane;1,1,2,7,7,7-hexafluoroheptane-1-sulfonic acid is C1COCCO1.O=S(=O)(O)C(F)(F)C(F)CCCCC(F)(F)F.
What is the InChIKey of 1,4-dioxane;1,1,2,7,7,7-hexafluoroheptane-1-sulfonic acid?
The InChIKey is BAFLFVRTPJWTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F6O3S.C4H8O2/c8-5(7(12,13)17(14,15)16)3-1-2-4-6(9,10)11;1-2-6-4-3-5-1/h5H,1-4H2,(H,14,15,16);1-4H2.
What are the key properties of 1,4-dioxane;1,1,2,7,7,7-hexafluoroheptane-1-sulfonic acid?
1,4-dioxane;1,1,2,7,7,7-hexafluoroheptane-1-sulfonic acid has a molecular weight of 376.32 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxane;1,1,2,7,7,7-hexafluoroheptane-1-sulfonic acid is sourced from PubChem (CID 157285848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).